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Cs6H5I

Alexandria ALEX

Alex-ID: agm003676752 · Space group: C2/m (#12)

Basic Information

Formula
Cs6H5I
Alex-ID
agm003676752
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
453.70
ų
Cell a
8.1972
Å
Cell b
8.2616
Å
Cell c
8.2340
Å
α angle
59.89
°
β angle
80.19
°
γ angle
70.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6H5I
Cs
6.00 · 50.0%
H
5.00 · 41.7%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-27.8537
eV
Raw total energy
-27.8537
eV

Electronic Structure

Indirect band gap
2.9514
eV
Direct band gap
2.9704
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

CsH CsI

Computed at

2022-04-09 21:31:51.855627

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003676752
data_agm003676752
_cell_length_a     8.19725
_cell_length_b     8.26156
_cell_length_c     8.23402
_cell_angle_alpha  59.88928
_cell_angle_beta   80.18870
_cell_angle_gamma  70.14315
_cell_volume       453.69769
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.74364 0.09461 0.37253 1.00000
  Cs2 Cs 0.25636 0.53287 0.37253 1.00000
  Cs3 Cs 0.28625 0.26542 0.00000 1.00000
  Cs4 Cs 0.71375 0.73458 1.00000 1.00000
  Cs5 Cs 0.74364 0.46713 0.62747 1.00000
  Cs6 Cs 0.25636 0.90539 0.62747 1.00000
  H1 H 0.50000 0.16288 0.67424 1.00000
  H2 H 0.00000 0.32890 0.34220 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 1.00000 0.67110 0.65780 1.00000
  H5 H 0.50000 0.83712 0.32576 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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